| Scaling factors for the prediction of vibrational spectra. I. Benzene molecule M Alcolea Palafox International Journal of Quantum Chemistry 77 (3), 661-684, 2000 | 535 | 2000 |
| Femtosecond laser reshaping yields gold nanorods with ultranarrow surface plasmon resonances G González-Rubio, P Díaz-Núñez, A Rivera, A Prada, G Tardajos, ... Science 358 (6363), 640-644, 2017 | 260 | 2017 |
| 3, 5-Difluorobenzonitrile: ab initio calculations, FTIR and Raman spectra VK Rastogi, MA Palafox, RP Tanwar, L Mittal Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 58 (9 …, 2002 | 222 | 2002 |
| Quantum chemical predictions of the vibrational spectra of polyatomic molecules.: The uracil molecule and two derivatives MA Palafox, VK Rastogi Spectrochimica acta part A: Molecular and biomolecular spectroscopy 58 (3 …, 2002 | 204 | 2002 |
| Scaling factors for the prediction of vibrational spectra. II. The aniline molecule and several derivatives MA Palafox, M Gill, NJ Nunez, VK Rastogi, L Mittal, R Sharma International journal of quantum chemistry 103 (4), 394-421, 2005 | 172 | 2005 |
| FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil MA Palafox, G Tardajos, A Guerrero-Martínez, VK Rastogi, D Mishra, ... Chemical Physics 340 (1-3), 17-31, 2007 | 131 | 2007 |
| Accurate scaling of the vibrational spectra of aniline and several derivatives MA Palafox, JL Nunez, M Gil Journal of Molecular Structure: THEOCHEM 593 (1-3), 101-131, 2002 | 123 | 2002 |
| FTIR and FT‐Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5‐bromouracil VK Rastogi, MA Palafox, L Mittal, N Peica, W Kiefer, K Lang, SP Ojha Journal of Raman Spectroscopy: An International Journal for Original Work in …, 2007 | 109 | 2007 |
| The hydration effect on the uracil frequencies: an experimental and quantum chemical study MA Palafox, N Iza, M Gil Journal of Molecular Structure: THEOCHEM 585 (1-3), 69-92, 2002 | 91 | 2002 |
| DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers MA Palafox Physical Sciences Reviews 3 (6), 20170184, 2018 | 82 | 2018 |
| Density functional theory calculations and vibrational spectral analysis of 3, 5-(dinitrobenzoic acid) M Amalanathan, VK Rastogi, IH Joe, MA Palafox, R Tomar Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 78 (5 …, 2011 | 77 | 2011 |
| Vibrational frequencies and structure of 2-thiouracil by Hartree–Fock, post-Hartree–Fock and density functional methods MA Palafox, VK Rastogi, RP Tanwar, L Mittal Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 59 (11 …, 2003 | 75 | 2003 |
| The prediction of vibrational spectra: The use of scale factors M Alcolea Palafox ChemInform 30 (24), no-no, 1999 | 70 | 1999 |
| Fourier transform Raman spectrum and ab initio and density functional computations of the vibrational spectrum, molecular geometry, atomic charges and some … VK Rastogi, V Jain, RA Yadav, C Singh, MA Palafox Journal of Raman Spectroscopy 31 (7), 595-603, 2000 | 69 | 2000 |
| FTIR and FT‐Raman spectra of 5‐methyluracil (thymine) VK Rastogi, C Singh, V Jain, MA Palafox Journal of Raman Spectroscopy 31 (11), 1005-1012, 2000 | 68 | 2000 |
| Vibrational spectra, tautomerism and thermodynamics of anticarcinogenic drug: 5-Fluorouracil VK Rastogi, MA Palafox Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 79 (5 …, 2011 | 61 | 2011 |
| Benzonitriles: Survey of their importance and scaling of their vibrational frequencies M Alcolea Palafox, VK Rastogi, L Mittal International journal of quantum chemistry 94 (4), 189-204, 2003 | 61 | 2003 |
| Simulation of the first hydration shell of nucleosides D4T and thymidine: structures obtained using MP2 and DFT methods MA Palafox, N Iza, M Fuente, R Navarro The Journal of Physical Chemistry B 113 (8), 2458-2476, 2009 | 55 | 2009 |
| Theoretical quantum chemical study of benzoic acid: Geometrical parameters and vibrational wavenumbers MA Palafox, JL Nunez, M Gil International journal of quantum chemistry 89 (1), 1-24, 2002 | 53 | 2002 |
| Molecular structure differences between the antiviral Nucleoside Analogue 5-iodo-2′-deoxyuridine and the natural nucleoside 2′-deoxythymidine using MP2 and DFT methods … M Alcolea Palafox Journal of Biomolecular Structure and Dynamics 32 (5), 831-851, 2014 | 50 | 2014 |
Hubert JoeDepartment of Physics, University of KeralaAdresse e-mail validée de keralauniversity.ac.in
